A long-term goal for chemists is to find precise, efficient, and sustainable methods to manipulate chemical reactions at the atomic level. The popular methods include heat, light, electricity, and even ultrasound. Recently, another approach arouses great interest: mechanochemistry or mechanical chemistry, which can be viewed as a hybrid between mechanical processing and chemistry. It has several advantages: less energy consumption and also more environmental friendly, because it requires little or even no solvent. In conventional solvent-based synthetic methods, the solvents usually have to be heated and cannot be easily disposed.

In a paper published in Nature on 21 Feb 2018, for the first time, scientists selectively triggered redox reactions and cut chemical bonds by simply using mechanical pressure. They used the smallest diamonds in nature and other super-hard specks to design so called “molecular anvils”, which can squeeze and twist molecules delicately. This method opens new possibilities to synthesize commercial materials and pharmaceuticals, and to conduct energy-intensive reactions for sustainable development, e.g., the reduction of carbon dioxide and nitrogen.

This paper reports a remarkable cooperative effort among 11 laboratories in four countries. The contributor from Hong Kong, China is Prof. Ding Pan, who is a co-first author responsible for computational studies in this work. The computational simulations and modeling provide the mechanisms of mechanically triggered reactions at the atomic scale. The detailed understanding will help scientists to apply the method to other systems.

Prof. Ding Pan is jointly appointed in the HKUST Department of Physics and Department of Chemistry. He joined the University as a member of the interdisciplinary Sustainability Cluster of appointments. His Angstrom group develops and applies computational and numerical methods from first principles to seek answers to the urgent and fundamental scientific questions relevant to sustainable development, e.g., water science, deep carbon cycle, and clean energy.